2011 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

David S. Sholl, Georgia Institute of Technology

Co-Chair

Kristen Fichthorn, Pennsylvania State University

Presentations

06:00 PM

(190w) Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
Beat Buesser, Sotiris E. Pratsinis, Arto J. Gröhn
(190ai) A Molecular Simulation Study of the Adsorption of Polycyclic Aromatic Hydrocarbons and Ozone On Atmospheric Ice Films
Thilanga P. Liyana-Arachchi
(190c) Recovering Single-Molecule Energetics and Kinetics From Force Spectroscopy and Steered Simulations
Gaurav Arya, Arijit Maitra
(190k) Theoretical Investigation of the Mechanism for [Emim]Ac Dissolve Cellulose
Zhen-Dong Ding, Hai-Jun Wang
(190d) Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation
Ioannis G. Economou, Nuno M. Garrido, António J. Queimada, Miguel Jorge, Eugenia A. Macedo
(190l) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode
Nav Nidhi Rajput, Joshua D. Monk, Ramesh Singh
(190m) OpenTox: In Silico Toxicity Prediction for Chemical Safety
David Gallagher, Sunil Chawla, Barry Hardy
(190ac) Measurements of Solvents Properties for CO2 Capture Applications
Mohamed S. Elanany
(190aj) Characterization of Bimetallic Electrocatalytic Nanoparticles On Boron-Doped Carbon Supports
C. Heath Turner, Zhongtao Zhang
(190q) Multiscale Molecular Modeling of the Host-Guest Interactions of PAMAM Dendrimers with Organic Species
Seung Ha Kim
(190af) Homology Modeling and Molecular Dynamics Simulations of a Bi-Directional Membrane Bound Hydrogenase From R. Eutropha H16
Shawn A. Buckley
(190a) Molecular Modeling and Simulation for Closed-Loop Liquid-Liquid Immiscibility Behavior of Poly(ethylene oxide) In Aqueous Solution
Amir Vahid
(190ag) Functionalized Calixarene Based Surfaces for Highly Selective Protein Capture
Samrish Variyath, Vadim Guliants
(190ah) Molecular and Coarse-Grained Analysis of Flap Motion In Lipase Enzymes
Jim Pfaendtner
(190e) Obtaining Protein Solvent Accessible Surface Area (SASA) When Structural Data Is Unavailable Using Osmotic Pressure
Devin W. McBride
(190ar) Nanoarchitecture Conformational Deformities, Stability and Energy Predictions: Supramolecular Deoxyribose Nucleic Acid and Functionalized Carbon Nanotube In Silico Conjugates
Riaz A. Khan
(190n) MD Simulation of CO2/CH4 Gas Separation with Hybrid Membrane
Zhenxing Wang
(190al) Parameterization of ReaxFF Force Field for Pd-Ceria From First Principles DFT Calculations
Michael Janik, Adri C.T. van Duin
(190an) Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble
Jerome Delhommelle, Tsvetan Aleksandrov, Erica A. Kastl, Caroline Desgranges
(190y) Molecular Simulation of the Nucleation and Growth of C60 Nanoparticles From the Supersaturated Vapor and From the Undercooled Liquid
Kenneth N. Ngale, Caroline Desgranges, Jerome Delhommelle
(190z) Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles
Jerome Delhommelle, Serges E. Tatsinkou, Caroline Desgranges
(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
Jerome Delhommelle, Caroline Desgranges, Jason M. Hicks, Andrew Magness
(190aa) Polymorph Selection During the Crystallization of Iron Under the Conditions of Earth's Inner Core
Jason M. Hicks, Caroline Desgranges, Jerome Delhommelle, John Persson
(190f) 12
(190r) Molecular Simulations of Network Polymers of Intrinsic Microporosity: Structure Generation by a Simulated Polymerization Algorithm and Gas Adsorption Studies
Ping Lin, Coray M. Colina
(190g) Development of N-Functionalized Imidazoles for Industrial Gas Capture
Jerrad A. Thomas, Matthew S. Shannon, Jason E. Bara, C. Heath Turner, Zhongtao Zhang
(190h) Water Molecule Behaviors In TiO2 Nano-Slits with Heterogeneous Modification by Carbon
Ming-Jie Wei, Xiaohua Lu, Linghong Lu
(190u) Multi-Scale Modeling of a Cathode/Electrolyte Interface In Proton Exchange Membrane Fuel Cells (PEMFCs)
Kuan-Yu Yeh, Michael V. Glasspool, Michael J. Janik, Janna K. Maranas
(190o) Computation Design of Ionic Liquids for Thermal Energy Storage
Arunprakash T. Karunanithi, Amirhossein Mehrkesh
(190b) EOMIP-CCSD for Ground and Excited States Energies of Open-Shell Systems with Spin-Orbital Coupling
Zheyan Tu, Fan Wang
(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation
Taku Watanabe, David S. Sholl
(190x) Enantioselective Crystallization Process Design From Predictive COSMO Calculations
Ronald Zinke, Matthias Stein
(190aq) Accelerating Simulations In the Gibbs and Canonical Ensembles with GPUs
Jason R. Mick, Jeffrey J. Potoff
(190s) A Coarse-Grained Model for Polyethylene Glycol (PEG) Polymer
David J. Keffer, Donald M. Nicholson
(190t) Effective Potential Between Nanoparticles In Suspension
David J. Keffer, Pieter in 'T. Veld
(190ae) Substrate Binding Affinity and Proton Translocation Studies for Lactose Permease of E. Coli
Pushkar Y. Pendse, Jeffery Klauda
(190p) Investigation of the Hyperthermal Collisions of Atomic Oxygen with Graphene Using ReaxFF Reactive Force Field
Adri C.T. van Duin, Sriram Goverapet Srinivasan
(190v) Computer Simulation of Carbon Nanotubes In Liquid Crystalline Solvents
Shivkumar Bale
(190i) Influence of Pore Geometry On the Structural and Dynamic Properties of Confined Ionic Liquids
Joshua D. Monk, Ramesh Singh, Harsha Dissanayake, Garrett Dupre, Minhtrang Do
(190j) Structural and Dynamical Properties of the Ionic Liquid [BMIM+][PF6-] Confined Inside a Graphitic Slit Pore
Ramesh Singh, Joshua D. Monk
(190ab) Predicting the Solubility of Pharmaceutical Solids by Molecular Simulation
Andrew S. Paluch
(190ak) Evaluation of Density Functional Theory (DFT+U) to Describe Doped Cerium Oxide Surfaces
Matthew D. Krcha, Micheal J. Janik, Kerry.M. Dooley
(190ad) A Comparative Study On the Enhanced Sampling of Small Peptides
Michael A. Deighan, Jim Pfaendtner